[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate

C44H48N8O8 — CID 90911665

IUPAC[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@H](CCc1ccccc1)N(OC(=O)c1ccccn1)C(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
InChIInChI=1S/C44H48N8O8/c1-29(2)39(49-44(58)59-3)41(55)50-51(27-31-16-8-5-9-17-31)28-33(23-21-30-14-6-4-7-15-30)52(60-43(57)36-20-12-13-25-46-36)42(56)37(26-38(45)53)48-40(54)35-24-22-32-18-10-11-19-34(32)47-35/h4-20,22,24-25,29,33,37,39H,21,23,26-28H2,1-3H3,(H2,45,53)(H,48,54)(H,49,58)(H,50,55)/t33-,37-,39-/m0/s1
InChIKeyRKMWPPXBPWBNKN-UEYSOIISSA-N
MW816.92 g/mol
LogP4.12
Rot. Bonds18

About [[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate

[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate (PubChem CID 90911665) has the molecular formula C44H48N8O8 and a molecular weight of 816.92 g/mol. Its IUPAC name is [[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate.

Molecular Properties

Compound Name[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate
PubChem CID90911665
Molecular FormulaC44H48N8O8
Molecular Weight816.92 g/mol
Exact Mass816.36
IUPAC Name[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@H](CCc1ccccc1)N(OC(=O)c1ccccn1)C(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
InChIInChI=1S/C44H48N8O8/c1-29(2)39(49-44(58)59-3)41(55)50-51(27-31-16-8-5-9-17-31)28-33(23-21-30-14-6-4-7-15-30)52(60-43(57)36-20-12-13-25-46-36)42(56)37(26-38(45)53)48-40(54)35-24-22-32-18-10-11-19-34(32)47-35/h4-20,22,24-25,29,33,37,39H,21,23,26-28H2,1-3H3,(H2,45,53)(H,48,54)(H,49,58)(H,50,55)/t33-,37-,39-/m0/s1
InChIKeyRKMWPPXBPWBNKN-UEYSOIISSA-N
XLogP4.12
TPSA215.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.92
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate with MolForge

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Related Compounds

methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67670836
tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate
CID 10121551
N-[1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]pyridine-2-carboxamide
CID 134998800
[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid
CID 91564625
N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 54127415
(5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid
CID 57095984
[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 3723260
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate
CID 16540465
methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 91460602
N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 67678027
methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90751217
N-(5-methylhexan-2-yl)quinoline-2-carboxamide
CID 24554913

Frequently Asked Questions

What is the IUPAC name of [[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate?
The IUPAC name of [[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate (CID 90911665) is [[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate.
What is the SMILES notation for [[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate?
The canonical SMILES for [[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate is COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@H](CCc1ccccc1)N(OC(=O)c1ccccn1)C(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C.
What is the InChIKey of [[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate?
The InChIKey is RKMWPPXBPWBNKN-UEYSOIISSA-N. The full InChI is InChI=1S/C44H48N8O8/c1-29(2)39(49-44(58)59-3)41(55)50-51(27-31-16-8-5-9-17-31)28-33(23-21-30-14-6-4-7-15-30)52(60-43(57)36-20-12-13-25-46-36)42(56)37(26-38(45)53)48-40(54)35-24-22-32-18-10-11-19-34(32)47-35/h4-20,22,24-25,29,33,37,39H,21,23,26-28H2,1-3H3,(H2,45,53)(H,48,54)(H,49,58)(H,50,55)/t33-,37-,39-/m0/s1.
What are the key properties of [[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate?
[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate has a molecular weight of 816.92 g/mol, XLogP of 4.12, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate is sourced from PubChem (CID 90911665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).